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9-[2-(4-Hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-2,3,4,9-tetrahydro-1H-xanthen-1-one
CC1(CC2=C(C(c3ccccc3O2)CC(=O)c4ccc(cc4)O)C(=O)C1)C
InChI=1S/C23H22O4/c1-23(2)12-19(26)22-17(11-18(25)14-7-9-15(24)10-8-14)16-5-3-4-6-20(16)27-21(22)13-23/h3-10,17,24H,11-13H2,1-2H3
MGJUOHMAFACQFM-UHFFFAOYSA-N
CSID:2141157, http://www.chemspider.com/Chemical-Structure.2141157.html (accessed 12:28, May 4, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.30 (Adapted Stein & Brown method) Melting Pt (deg C): 212.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-011 (Modified Grain method) Subcooled liquid VP: 3.5E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.4147 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9674 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.048E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -13.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6299 Biowin2 (Non-Linear Model) : 0.0627 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0479 (months ) Biowin4 (Primary Survey Model) : 3.0296 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0239 Biowin6 (MITI Non-Linear Model): 0.0122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4874 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.67E-007 Pa (3.5E-009 mm Hg) Log Koa (Koawin est ): 17.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.43 Octanol/air (Koa) model: 4.63E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.9863 E-12 cm3/molecule-sec Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.567 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.638E+004 Log Koc: 4.883 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.678 (BCF = 47.64) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 1.96E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.687E+011 hours (2.37E+010 days) Half-Life from Model Lake : 6.204E+012 hours (2.585E+011 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.21e-006 7.13 1000 Water 8.25 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.82 1.3e+004 0 Persistence Time: 2.97e+003 hr
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